Vibrational Frequencies calculated at MP2/Def2TZVPP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
2033 |
1935 |
631.42 |
41.28 |
0.52 |
0.69 |
2 |
Σ |
691 |
658 |
5.24 |
26.61 |
0.19 |
0.32 |
3 |
Π |
477 |
454 |
0.15 |
0.66 |
0.75 |
0.86 |
3 |
Π |
477 |
454 |
0.15 |
0.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1839.4 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1750.2 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.